3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine

C27H34FN7O — CID 170547710

IUPAC3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCC1CN(c2nnc3cnc4ccc(-c5ccc(OCCCN(C)C)c(F)c5)cc4n23)C[C@H](C)N1C
InChIInChI=1S/C27H34FN7O/c1-18-16-34(17-19(2)33(18)5)27-31-30-26-15-29-23-9-7-21(14-24(23)35(26)27)20-8-10-25(22(28)13-20)36-12-6-11-32(3)4/h7-10,13-15,18-19H,6,11-12,16-17H2,1-5H3/t18-,19?/m0/s1
InChIKeyKEEFOWOIXXPWGE-OYKVQYDMSA-N
MW491.62 g/mol
LogP3.94
Rot. Bonds7

About 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine

3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 170547710) has the molecular formula C27H34FN7O and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID170547710
Molecular FormulaC27H34FN7O
Molecular Weight491.62 g/mol
Exact Mass491.28
IUPAC Name3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCC1CN(c2nnc3cnc4ccc(-c5ccc(OCCCN(C)C)c(F)c5)cc4n23)C[C@H](C)N1C
InChIInChI=1S/C27H34FN7O/c1-18-16-34(17-19(2)33(18)5)27-31-30-26-15-29-23-9-7-21(14-24(23)35(26)27)20-8-10-25(22(28)13-20)36-12-6-11-32(3)4/h7-10,13-15,18-19H,6,11-12,16-17H2,1-5H3/t18-,19?/m0/s1
InChIKeyKEEFOWOIXXPWGE-OYKVQYDMSA-N
XLogP3.94
TPSA62.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine (CID 170547710) is 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine is CC1CN(c2nnc3cnc4ccc(-c5ccc(OCCCN(C)C)c(F)c5)cc4n23)C[C@H](C)N1C.
What is the InChIKey of 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is KEEFOWOIXXPWGE-OYKVQYDMSA-N. The full InChI is InChI=1S/C27H34FN7O/c1-18-16-34(17-19(2)33(18)5)27-31-30-26-15-29-23-9-7-21(14-24(23)35(26)27)20-8-10-25(22(28)13-20)36-12-6-11-32(3)4/h7-10,13-15,18-19H,6,11-12,16-17H2,1-5H3/t18-,19?/m0/s1.
What are the key properties of 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 491.62 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170547710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).